4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate

C34H50O9 — CID 90215256

IUPAC4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](C)[C@@H](O)[C@H](O)[C@H](O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C34H50O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(37)42-26-28(2)33(39)34(40)29(35)27-43-32(38)25-24-30(36)41-3/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,28-29,33-35,39-40H,4,7,10,13,16,19,22-23,26-27H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t28-,29-,33-,34-/m1/s1
InChIKeyTXWWJZIIBHQPKN-ZWDCMPQNSA-N
MW602.77 g/mol
LogP5.00
Rot. Bonds23

About 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90215256) has the molecular formula C34H50O9 and a molecular weight of 602.77 g/mol. Its IUPAC name is 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90215256
Molecular FormulaC34H50O9
Molecular Weight602.77 g/mol
Exact Mass602.35
IUPAC Name4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](C)[C@@H](O)[C@H](O)[C@H](O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C34H50O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(37)42-26-28(2)33(39)34(40)29(35)27-43-32(38)25-24-30(36)41-3/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,28-29,33-35,39-40H,4,7,10,13,16,19,22-23,26-27H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t28-,29-,33-,34-/m1/s1
InChIKeyTXWWJZIIBHQPKN-ZWDCMPQNSA-N
XLogP5.00
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate (CID 90215256) is 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](C)[C@@H](O)[C@H](O)[C@H](O)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is TXWWJZIIBHQPKN-ZWDCMPQNSA-N. The full InChI is InChI=1S/C34H50O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(37)42-26-28(2)33(39)34(40)29(35)27-43-32(38)25-24-30(36)41-3/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,28-29,33-35,39-40H,4,7,10,13,16,19,22-23,26-27H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t28-,29-,33-,34-/m1/s1.
What are the key properties of 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 602.77 g/mol, XLogP of 5.00, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R,3S,4R,5R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,4-trihydroxy-5-methylhexyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90215256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).